N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide

C18H21N5O2S — CID 70215592

IUPACN-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccc(CN(C)C)s3)c2[nH]1
InChIInChI=1S/C18H21N5O2S/c1-22(2)10-12-7-8-15(26-12)25-14-6-4-5-11-9-13(21-16(11)14)17(24)23(3)18(19)20/h4-9,21H,10H2,1-3H3,(H3,19,20)
InChIKeyLSSBEUARWPQDPR-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.05
Rot. Bonds5

About N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide

N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 70215592) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide
PubChem CID70215592
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccc(CN(C)C)s3)c2[nH]1
InChIInChI=1S/C18H21N5O2S/c1-22(2)10-12-7-8-15(26-12)25-14-6-4-5-11-9-13(21-16(11)14)17(24)23(3)18(19)20/h4-9,21H,10H2,1-3H3,(H3,19,20)
InChIKeyLSSBEUARWPQDPR-UHFFFAOYSA-N
XLogP3.05
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide (CID 70215592) is N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccc(CN(C)C)s3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide?
The InChIKey is LSSBEUARWPQDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-22(2)10-12-7-8-15(26-12)25-14-6-4-5-11-9-13(21-16(11)14)17(24)23(3)18(19)20/h4-9,21H,10H2,1-3H3,(H3,19,20).
What are the key properties of N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70215592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).